Dataset

Linalool 60/400/900 MHz in CDCl3 NMR data.2d

NMR data for linalool contains: 1H NMR acquired at 60 MHz, as well as 1D: 1H,13C 2D: COSY, HSQC and HMBC acquired 400 MHz, as well as 1D: 1H 2D: COSY acquired 900 MHz (Bruker AVANCE NMR, 5mm TCI cryogenic probe) in CDCl3 (2019-10-07)

https://doi.org/10.7910/DVN/KUEDTG, Harvard Dataverse, V2

Chemical Info

molecular Image
InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
SMILES C=CC(C)(O)CCC=C(C)C
InChI Key CDOSHBSSFJOMGT-UHFFFAOYSA-N
Molecular Formula C10H18O
Exact Mass 154.250 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s210.d1107
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1107
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:00:24.483097
MetadataModified 2025-02-03T16:41:35.997914
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • 3,7-dimethylocta-1,6-dien-3-ol
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : 3448

    Temperature : 298.15 K

    irradiation frequency : 399.79256015247455 MHz , 100.54933803934405 MHz

    magnetic field strength : 9.389766 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqcad_auto.jxp

    Spectral Width : 18.74521883806515 , 170.1050644511075

    number of data points : 1024 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    15237804 PubChem: Thomson Pharma
    PD048658 ProbesDrugs
    11024-20-7 ACToR
    126-90-9 ACToR
    126-91-0 ACToR
    78-70-6 ACToR
    22564-99-4 ACToR
    524828 eMolecules
    CB5347184 ChemicalBook
    HMDB0036100 Human Metabolome Database
    17580 Rhea
    43269 Brenda
    2852 Brenda
    149157 Brenda
    135998 Brenda
    49180 Brenda
    MTBLC17580 Metabolights
    SCHEMBL20316 SureChEMBL
    10008832 NMRShiftDB
    MCULE-2407576698 Mcule
    J2.830D Nikkaji
    HY-N0368 MedChemExpress
    D81QY6I88E FDA SRS
    DTXSID7025502 EPA CompTox Dashboard
    228758 Brenda
    50459894 BindingDB
    J86.711J Nikkaji
    6549 PubChem
    CHEMBL25306 ChEMBL
    17580 ChEBI
    2469 Guide to Pharmacology
    C03985 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.